butan-1-ol;heptan-2-one

C11H24O2 — CID 87902708

IUPACbutan-1-ol;heptan-2-one
SMILESCCCCCC(C)=O.CCCCO
InChIInChI=1S/C7H14O.C4H10O/c1-3-4-5-6-7(2)8;1-2-3-4-5/h3-6H2,1-2H3;5H,2-4H2,1H3
InChIKeyJCKKTJHAOYOUFV-UHFFFAOYSA-N
MW188.31 g/mol
LogP2.93
Rot. Bonds6

About butan-1-ol;heptan-2-one

butan-1-ol;heptan-2-one (PubChem CID 87902708) has the molecular formula C11H24O2 and a molecular weight of 188.31 g/mol. Its IUPAC name is butan-1-ol;heptan-2-one.

Molecular Properties

Compound Namebutan-1-ol;heptan-2-one
PubChem CID87902708
Molecular FormulaC11H24O2
Molecular Weight188.31 g/mol
Exact Mass188.18
IUPAC Namebutan-1-ol;heptan-2-one
SMILESCCCCCC(C)=O.CCCCO
InChIInChI=1S/C7H14O.C4H10O/c1-3-4-5-6-7(2)8;1-2-3-4-5/h3-6H2,1-2H3;5H,2-4H2,1H3
InChIKeyJCKKTJHAOYOUFV-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butan-1-ol;hexan-2-one
CID 20532115
ethane-1,2-diol;henicosan-2-one
CID 167612528
decan-2-one
CID 12741
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;heptan-2-one?
The IUPAC name of butan-1-ol;heptan-2-one (CID 87902708) is butan-1-ol;heptan-2-one.
What is the SMILES notation for butan-1-ol;heptan-2-one?
The canonical SMILES for butan-1-ol;heptan-2-one is CCCCCC(C)=O.CCCCO.
What is the InChIKey of butan-1-ol;heptan-2-one?
The InChIKey is JCKKTJHAOYOUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C4H10O/c1-3-4-5-6-7(2)8;1-2-3-4-5/h3-6H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of butan-1-ol;heptan-2-one?
butan-1-ol;heptan-2-one has a molecular weight of 188.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;heptan-2-one is sourced from PubChem (CID 87902708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).